MMsINC Database Search


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MMsINC code: MMs03088956

Type: Neutral
Formula: C₁₆H₁₃N₅

SMILES:

n1c2cccnc2n(C)c1/C(=C\c1ccc(N)cc1)/C#N

InChI:

InChI=1/C16H13N5/c1-21-15(20-14-3-2-8-19-16(14)21)12(10-17)9-11-4-6-13(18)7-5-11/h2-9H,18H2,1H3/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0627 kcal/mol

Physical Properties
Molecular Weight: 275.315 g/mol	logS: -3.86445	SlogP: 2.97388	Reactive groups: 0

Topological Properties
Globularity: 0.0194388	Sterimol/B1: 2.10343	Sterimol/B2: 2.23784	Sterimol/B3: 3.2685
Sterimol/B4: 6.80354	Sterimol/L: 16.7386

Surface and Volume Properties
Accessible surface: 505.843	Positive charged surface: 333.187	Negative charged surface: 172.656	Volume: 267.25
Hydrophobic surface: 372.083	Hydrophilic surface: 133.76

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.