MMsINC Database Search


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MMsINC code: MMs01559395

Type: Neutral
Formula: C₁₇H₁₆N₄O

SMILES:

O=C(N\N=C(/Cc1[nH]c2c(n1)cccc2)\c1ccccc1)C

InChI:

InChI=1/C17H16N4O/c1-12(22)20-21-16(13-7-3-2-4-8-13)11-17-18-14-9-5-6-10-15(14)19-17/h2-10H,11H2,1H3,(H,18,19)(H,20,22)/b21-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4565 kcal/mol

Physical Properties
Molecular Weight: 292.342 g/mol	logS: -4.1573	SlogP: 2.64577	Reactive groups: 0

Topological Properties
Globularity: 0.147407	Sterimol/B1: 2.4234	Sterimol/B2: 3.46028	Sterimol/B3: 3.85422
Sterimol/B4: 10.3631	Sterimol/L: 13.4486

Surface and Volume Properties
Accessible surface: 547.168	Positive charged surface: 318.468	Negative charged surface: 228.7	Volume: 287.75
Hydrophobic surface: 458.652	Hydrophilic surface: 88.516

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.