MMsINC Database Search


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MMsINC code: MMs01223519

Type: Neutral
Formula: C₁₆H₁₅N₅

SMILES:

n1c2c(cc(cc2C)C)c(cc1-n1ncc(C#N)c1N)C

InChI:

InChI=1/C16H15N5/c1-9-4-11(3)15-13(5-9)10(2)6-14(20-15)21-16(18)12(7-17)8-19-21/h4-6,8H,18H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.072 kcal/mol

Physical Properties
Molecular Weight: 277.331 g/mol	logS: -3.92997	SlogP: 2.79964	Reactive groups: 0

Topological Properties
Globularity: 0.0221824	Sterimol/B1: 2.68003	Sterimol/B2: 2.91134	Sterimol/B3: 4.78173
Sterimol/B4: 6.0263	Sterimol/L: 15.7995

Surface and Volume Properties
Accessible surface: 514.256	Positive charged surface: 303.754	Negative charged surface: 205.191	Volume: 274.25
Hydrophobic surface: 370.331	Hydrophilic surface: 143.925

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.