MMsINC Database Search


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MMsINC code: MMs02784996

Type: Ionized
Formula: C₂₁H₁₃N₄O₅-

SMILES:

O=C(Nc1cc(ccc1)-c1nc2n(c1)C=CC=C2)c1cccc([N+](=O)[O-])c1C(=O
)[O-]

InChI:

InChI=1/C21H14N4O5/c26-20(15-7-4-8-17(25(29)30)19(15)21(27)28)22-14-6-3-5-13(11-14)16-12-24-10-2-1-9-18(24)23-16/h1-12H,(H,22,26)(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9193 kcal/mol

Physical Properties
Molecular Weight: 401.358 g/mol	logS: -6.00097	SlogP: 2.5716	Reactive groups: 0

Topological Properties
Globularity: 0.0110165	Sterimol/B1: 2.60597	Sterimol/B2: 2.92844	Sterimol/B3: 3.44911
Sterimol/B4: 8.4597	Sterimol/L: 19.5389

Surface and Volume Properties
Accessible surface: 634.243	Positive charged surface: 272.983	Negative charged surface: 361.26	Volume: 348.75
Hydrophobic surface: 440.083	Hydrophilic surface: 194.16

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02784995
PUBCHEM-ZINC01187319