MMsINC Database Search


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MMsINC code: MMs00136306

Type: Neutral
Formula: C₁₈H₁₈N₄O₂

SMILES:

O=C(C)c1ccc(NC(=O)Nc2cc3nc(n(c3cc2)C)C)cc1

InChI:

InChI=1/C18H18N4O2/c1-11(23)13-4-6-14(7-5-13)20-18(24)21-15-8-9-17-16(10-15)19-12(2)22(17)3/h4-10H,1-3H3,(H2,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4446 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -3.87032	SlogP: 4.08752	Reactive groups: 0

Topological Properties
Globularity: 0.0213197	Sterimol/B1: 2.34691	Sterimol/B2: 3.76812	Sterimol/B3: 3.78619
Sterimol/B4: 4.62198	Sterimol/L: 19.6417

Surface and Volume Properties
Accessible surface: 595.79	Positive charged surface: 375.55	Negative charged surface: 220.24	Volume: 310.5
Hydrophobic surface: 467.155	Hydrophilic surface: 128.635

Pharmacophoric Properties
Hydrogen bond donors: 2	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.