MMsINC Database Search


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MMsINC code: MMs02818093

Type: Neutral
Formula: C₁₅H₁₃N₃O₂

SMILES:

Oc1ccc(cc1)-c1nc2n(C=C(NC(=O)C)C=C2)c1

InChI:

InChI=1/C15H13N3O2/c1-10(19)16-12-4-7-15-17-14(9-18(15)8-12)11-2-5-13(20)6-3-11/h2-9,20H,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5489 kcal/mol

Physical Properties
Molecular Weight: 267.288 g/mol	logS: -2.89443	SlogP: 2.217	Reactive groups: 0

Topological Properties
Globularity: 0.0117156	Sterimol/B1: 2.6795	Sterimol/B2: 2.92252	Sterimol/B3: 3.10938
Sterimol/B4: 5.37338	Sterimol/L: 17.4992

Surface and Volume Properties
Accessible surface: 499.949	Positive charged surface: 291.02	Negative charged surface: 208.93	Volume: 252.125
Hydrophobic surface: 367.222	Hydrophilic surface: 132.727

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.