MMsINC Database Search


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MMsINC code: MMs00695902

Type: Neutral
Formula: C₁₇H₁₆N₆O₂

SMILES:

O=C/1N(c2c(cccc2)\C\1=N\NC(=O)c1[nH]nc(c1)C)CCCC#N

InChI:

InChI=1/C17H16N6O2/c1-11-10-13(20-19-11)16(24)22-21-15-12-6-2-3-7-14(12)23(17(15)25)9-5-4-8-18/h2-3,6-7,10H,4-5,9H2,1H3,(H,19,20)(H,22,24)/b21-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.734 kcal/mol

Physical Properties
Molecular Weight: 336.355 g/mol	logS: -3.4453	SlogP: 1.5026	Reactive groups: 0

Topological Properties
Globularity: 0.0246521	Sterimol/B1: 3.10083	Sterimol/B2: 4.0685	Sterimol/B3: 5.52998
Sterimol/B4: 7.25876	Sterimol/L: 16.6219

Surface and Volume Properties
Accessible surface: 606.342	Positive charged surface: 355.611	Negative charged surface: 250.731	Volume: 312.875
Hydrophobic surface: 375.32	Hydrophilic surface: 231.022

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.