MMsINC Database Search


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MMsINC code: MMs02682868

Type: Neutral
Formula: C₁₇H₁₆N₄O

SMILES:

O=C(N\N=C\c1nc2c(n1C)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C17H16N4O/c1-12-7-9-13(10-8-12)17(22)20-18-11-16-19-14-5-3-4-6-15(14)21(16)2/h3-11H,1-2H3,(H,20,22)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.228 kcal/mol

Physical Properties
Molecular Weight: 292.342 g/mol	logS: -4.1576	SlogP: 3.00482	Reactive groups: 0

Topological Properties
Globularity: 0.00323361	Sterimol/B1: 2.10264	Sterimol/B2: 2.51235	Sterimol/B3: 4.05622
Sterimol/B4: 4.99593	Sterimol/L: 19.3019

Surface and Volume Properties
Accessible surface: 572.755	Positive charged surface: 338.551	Negative charged surface: 234.203	Volume: 286
Hydrophobic surface: 468.607	Hydrophilic surface: 104.148

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.