MMsINC Database Search


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MMsINC code: MMs00523174

Type: Neutral
Formula: C₁₅H₁₄N₄O

SMILES:

O=C(NCCc1[nH]c2c(n1)cccc2)c1cccnc1

InChI:

InChI=1/C15H14N4O/c20-15(11-4-3-8-16-10-11)17-9-7-14-18-12-5-1-2-6-13(12)19-14/h1-6,8,10H,7,9H2,(H,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8825 kcal/mol

Physical Properties
Molecular Weight: 266.304 g/mol	logS: -2.35376	SlogP: 1.93037	Reactive groups: 0

Topological Properties
Globularity: 0.0217343	Sterimol/B1: 2.34102	Sterimol/B2: 3.50214	Sterimol/B3: 3.5043
Sterimol/B4: 3.82296	Sterimol/L: 18.1437

Surface and Volume Properties
Accessible surface: 520.622	Positive charged surface: 343.047	Negative charged surface: 177.575	Volume: 256
Hydrophobic surface: 416.043	Hydrophilic surface: 104.579

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.