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MMsINC code: MMs01693812

Type: Neutral
Formula: C₁₈H₁₆N₄O

SMILES:

O=C(NCCc1c2c([nH]c1)cccc2)c1cc2nc[nH]c2cc1

InChI:

InChI=1/C18H16N4O/c23-18(12-5-6-16-17(9-12)22-11-21-16)19-8-7-13-10-20-15-4-2-1-3-14(13)15/h1-6,9-11,20H,7-8H2,(H,19,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5852 kcal/mol

Physical Properties
Molecular Weight: 304.353 g/mol	logS: -4.06998	SlogP: 3.01667	Reactive groups: 0

Topological Properties
Globularity: 0.0476406	Sterimol/B1: 2.51761	Sterimol/B2: 3.26507	Sterimol/B3: 4.31158
Sterimol/B4: 6.7869	Sterimol/L: 18.7535

Surface and Volume Properties
Accessible surface: 564.406	Positive charged surface: 349.096	Negative charged surface: 210.591	Volume: 291.75
Hydrophobic surface: 419.016	Hydrophilic surface: 145.39

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.