MMsINC Database Search


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MMsINC code: MMs01128940

Type: Neutral
Formula: C₁₅H₁₅N₃O

SMILES:

O=C(N\N=C\c1ccc(cc1C)C)c1cccnc1

InChI:

InChI=1/C15H15N3O/c1-11-5-6-13(12(2)8-11)10-17-18-15(19)14-4-3-7-16-9-14/h3-10H,1-2H3,(H,18,19)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1567 kcal/mol

Physical Properties
Molecular Weight: 253.305 g/mol	logS: -3.22785	SlogP: 2.46234	Reactive groups: 0

Topological Properties
Globularity: 0.00526607	Sterimol/B1: 2.32619	Sterimol/B2: 2.50667	Sterimol/B3: 3.77602
Sterimol/B4: 4.56423	Sterimol/L: 17.3935

Surface and Volume Properties
Accessible surface: 503.399	Positive charged surface: 332.014	Negative charged surface: 171.386	Volume: 256.625
Hydrophobic surface: 421.35	Hydrophilic surface: 82.049

Pharmacophoric Properties
Hydrogen bond donors: 1	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.