MMsINC Database Search


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MMsINC code: MMs01735056

Type: Neutral
Formula: C₁₇H₁₆N₄O

SMILES:

O=C(Nc1ncccc1)c1ccc(-n2nc(cc2C)C)cc1

InChI:

InChI=1/C17H16N4O/c1-12-11-13(2)21(20-12)15-8-6-14(7-9-15)17(22)19-16-5-3-4-10-18-16/h3-11H,1-2H3,(H,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4996 kcal/mol

Physical Properties
Molecular Weight: 292.342 g/mol	logS: -3.18868	SlogP: 3.13644	Reactive groups: 0

Topological Properties
Globularity: 0.0182649	Sterimol/B1: 2.13159	Sterimol/B2: 2.31037	Sterimol/B3: 3.73345
Sterimol/B4: 6.40018	Sterimol/L: 18.512

Surface and Volume Properties
Accessible surface: 556.758	Positive charged surface: 333.539	Negative charged surface: 223.219	Volume: 287.125
Hydrophobic surface: 483.474	Hydrophilic surface: 73.284

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.