MMsINC Database Search


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MMsINC code: MMs00084200

Type: Neutral
Formula: C₁₄H₁₃N₃O

SMILES:

o1c2cc(ccc2nc1-c1cc(N)cc(N)c1)C

InChI:

InChI=1/C14H13N3O/c1-8-2-3-12-13(4-8)18-14(17-12)9-5-10(15)7-11(16)6-9/h2-7H,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3381 kcal/mol

Physical Properties
Molecular Weight: 239.278 g/mol	logS: -4.61623	SlogP: 2.96762	Reactive groups: 0

Topological Properties
Globularity: 0.00332594	Sterimol/B1: 2.10469	Sterimol/B2: 2.51237	Sterimol/B3: 3.85752
Sterimol/B4: 5.24392	Sterimol/L: 14.8611

Surface and Volume Properties
Accessible surface: 473.604	Positive charged surface: 302.826	Negative charged surface: 170.778	Volume: 233.625
Hydrophobic surface: 313.822	Hydrophilic surface: 159.782

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.