MMsINC Database Search


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MMsINC code: MMs02007030

Type: Neutral
Formula: C₁₂H₁₁N₅O₄

SMILES:

O(C(=O)c1ccc(Nc2ncnc(N)c2[N+](=O)[O-])cc1)C

InChI:

InChI=1/C12H11N5O4/c1-21-12(18)7-2-4-8(5-3-7)16-11-9(17(19)20)10(13)14-6-15-11/h2-6H,1H3,(H3,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2853 kcal/mol

Physical Properties
Molecular Weight: 289.251 g/mol	logS: -3.42342	SlogP: 1.4972	Reactive groups: 0

Topological Properties
Globularity: 0.0238491	Sterimol/B1: 3.03032	Sterimol/B2: 3.29562	Sterimol/B3: 3.63355
Sterimol/B4: 5.26621	Sterimol/L: 15.9018

Surface and Volume Properties
Accessible surface: 501.612	Positive charged surface: 306.213	Negative charged surface: 195.398	Volume: 245.375
Hydrophobic surface: 250.704	Hydrophilic surface: 250.908

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.