MMsINC Database Search


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MMsINC code: MMs03366455

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/h4-9,20H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3917 kcal/mol

Physical Properties
Molecular Weight: 294.358 g/mol	logS: -3.87618	SlogP: 2.46131	Reactive groups: 0

Topological Properties
Globularity: 0.0858949	Sterimol/B1: 2.13813	Sterimol/B2: 3.2997	Sterimol/B3: 4.44098
Sterimol/B4: 8.04509	Sterimol/L: 14.8042

Surface and Volume Properties
Accessible surface: 552.351	Positive charged surface: 349.689	Negative charged surface: 202.663	Volume: 294.25
Hydrophobic surface: 481.573	Hydrophilic surface: 70.778

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.