MMsINC Database Search


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MMsINC code: MMs03418102

Type: Neutral
Formula: C₁₇H₁₈N₄O

SMILES:

O(C=C)c1c(cc(cc1C=C)Cc1cnc(nc1N)N)C=C

InChI:

InChI=1/C17H18N4O/c1-4-12-7-11(8-13(5-2)15(12)22-6-3)9-14-10-20-17(19)21-16(14)18/h4-8,10H,1-3,9H2,(H4,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6774 kcal/mol

Physical Properties
Molecular Weight: 294.358 g/mol	logS: -4.23374	SlogP: 3.04007	Reactive groups: 1

Topological Properties
Globularity: 0.103322	Sterimol/B1: 2.40452	Sterimol/B2: 3.82818	Sterimol/B3: 3.92868
Sterimol/B4: 9.70322	Sterimol/L: 15.7472

Surface and Volume Properties
Accessible surface: 551.381	Positive charged surface: 343.231	Negative charged surface: 208.151	Volume: 296.125
Hydrophobic surface: 282.72	Hydrophilic surface: 268.661

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.