MMsINC Database Search


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MMsINC code: MMs00472883

Type: Neutral
Formula: C₁₇H₁₆N₄O

SMILES:

O=C(Nc1[nH]c2c(n1)cccc2)C1NCc2c(C1)cccc2

InChI:

InChI=1/C17H16N4O/c22-16(15-9-11-5-1-2-6-12(11)10-18-15)21-17-19-13-7-3-4-8-14(13)20-17/h1-8,15,18H,9-10H2,(H2,19,20,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6593 kcal/mol

Physical Properties
Molecular Weight: 292.342 g/mol	logS: -4.32712	SlogP: 2.48227	Reactive groups: 0

Topological Properties
Globularity: 0.0332412	Sterimol/B1: 2.41715	Sterimol/B2: 2.53753	Sterimol/B3: 3.69899
Sterimol/B4: 5.82889	Sterimol/L: 18.109

Surface and Volume Properties
Accessible surface: 533.395	Positive charged surface: 326.288	Negative charged surface: 207.106	Volume: 278.75
Hydrophobic surface: 409.171	Hydrophilic surface: 124.224

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.