MMsINC Database Search


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MMsINC code: MMs01842558

Type: Neutral
Formula: C₁₇H₁₈N₄O

SMILES:

O=C1N(NC(=C)C1Cc1ccccc1)c1nc(cc(n1)C)C

InChI:

InChI=1/C17H18N4O/c1-11-9-12(2)19-17(18-11)21-16(22)15(13(3)20-21)10-14-7-5-4-6-8-14/h4-9,15,20H,3,10H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5422 kcal/mol

Physical Properties
Molecular Weight: 294.358 g/mol	logS: -3.60612	SlogP: 2.31721	Reactive groups: 1

Topological Properties
Globularity: 0.0356823	Sterimol/B1: 1.969	Sterimol/B2: 2.51114	Sterimol/B3: 3.50181
Sterimol/B4: 9.51863	Sterimol/L: 15.3224

Surface and Volume Properties
Accessible surface: 553.196	Positive charged surface: 346.644	Negative charged surface: 206.552	Volume: 292.625
Hydrophobic surface: 460.807	Hydrophilic surface: 92.389

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.