MMsINC Database Search


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MMsINC code: MMs01527816

Type: Neutral
Formula: C₁₆H₁₈N₄O₂

SMILES:

O=C1NC(=O)N(c2ncn(c12)CC(C)C)Cc1ccccc1

InChI:

InChI=1/C16H18N4O2/c1-11(2)8-19-10-17-14-13(19)15(21)18-16(22)20(14)9-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,18,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.28509 kcal/mol

Physical Properties
Molecular Weight: 298.346 g/mol	logS: -3.29297	SlogP: 2.9419	Reactive groups: 0

Topological Properties
Globularity: 0.122736	Sterimol/B1: 2.96664	Sterimol/B2: 3.2723	Sterimol/B3: 4.26661
Sterimol/B4: 6.77646	Sterimol/L: 14.1651

Surface and Volume Properties
Accessible surface: 517.356	Positive charged surface: 340.678	Negative charged surface: 176.678	Volume: 285.125
Hydrophobic surface: 354.715	Hydrophilic surface: 162.641

Pharmacophoric Properties
Hydrogen bond donors: 1	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.