MMsINC Database Search


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MMsINC code: MMs02289944

Type: Neutral
Formula: C₁₇H₁₂N₆O

SMILES:

O1c2c(cccc2)C(c2c1nc1nc(N)c(C#N)c(N)c1c2N)=C

InChI:

InChI=1/C17H12N6O/c1-7-8-4-2-3-5-10(8)24-17-11(7)14(20)12-13(19)9(6-18)15(21)22-16(12)23-17/h2-5H,1H2,(H6,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.724 kcal/mol

Physical Properties
Molecular Weight: 316.324 g/mol	logS: -5.67067	SlogP: 2.23257	Reactive groups: 0

Topological Properties
Globularity: 0.00624434	Sterimol/B1: 2.097	Sterimol/B2: 2.097	Sterimol/B3: 2.82963
Sterimol/B4: 6.9437	Sterimol/L: 16.4024

Surface and Volume Properties
Accessible surface: 512.101	Positive charged surface: 303.855	Negative charged surface: 202.552	Volume: 282
Hydrophobic surface: 225.676	Hydrophilic surface: 286.425

Pharmacophoric Properties
Hydrogen bond donors: 3	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.