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MMsINC code: MMs02201827

Type: Neutral
Formula: C₁₇H₁₈N₄O

SMILES:

O=C(NCCCc1[nH]c2c(n1)cccc2)c1ccc(N)cc1

InChI:

InChI=1/C17H18N4O/c18-13-9-7-12(8-10-13)17(22)19-11-3-6-16-20-14-4-1-2-5-15(14)21-16/h1-2,4-5,7-10H,3,6,11,18H2,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4994 kcal/mol

Physical Properties
Molecular Weight: 294.358 g/mol	logS: -3.53455	SlogP: 2.50767	Reactive groups: 0

Topological Properties
Globularity: 0.0218426	Sterimol/B1: 2.7303	Sterimol/B2: 3.12908	Sterimol/B3: 3.87713
Sterimol/B4: 5.4734	Sterimol/L: 19.2533

Surface and Volume Properties
Accessible surface: 584.152	Positive charged surface: 374.661	Negative charged surface: 209.491	Volume: 288.125
Hydrophobic surface: 434.166	Hydrophilic surface: 149.986

Pharmacophoric Properties
Hydrogen bond donors: 4	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.