MMsINC Database Search


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MMsINC code: MMs02102850

Type: Neutral
Formula: C₁₇H₁₃N₃O₃

SMILES:

O1c2c(cccc2)C(=O)c2cc3c(nc12)C=CN(N(C)C)C3=O

InChI:

InChI=1/C17H13N3O3/c1-19(2)20-8-7-13-11(17(20)22)9-12-15(21)10-5-3-4-6-14(10)23-16(12)18-13/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7176 kcal/mol

Physical Properties
Molecular Weight: 307.309 g/mol	logS: -3.42066	SlogP: 2.3214	Reactive groups: 0

Topological Properties
Globularity: 0.0292262	Sterimol/B1: 2.41044	Sterimol/B2: 4.09189	Sterimol/B3: 4.58646
Sterimol/B4: 4.73254	Sterimol/L: 16.5983

Surface and Volume Properties
Accessible surface: 519.977	Positive charged surface: 328.844	Negative charged surface: 191.133	Volume: 277.625
Hydrophobic surface: 410.867	Hydrophilic surface: 109.11

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.