MMsINC Database Search


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MMsINC code: MMs02347801

Type: Neutral
Formula: C₁₉H₁₈N₄O

SMILES:

O=C1N(CC2=C1NC(=NC2c1ccccc1)N)Cc1ccccc1

InChI:

InChI=1/C19H18N4O/c20-19-21-16(14-9-5-2-6-10-14)15-12-23(18(24)17(15)22-19)11-13-7-3-1-4-8-13/h1-10,16H,11-12H2,(H3,20,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9327 kcal/mol

Physical Properties
Molecular Weight: 318.38 g/mol	logS: -4.28611	SlogP: 2.304	Reactive groups: 0

Topological Properties
Globularity: 0.104856	Sterimol/B1: 2.65392	Sterimol/B2: 4.93217	Sterimol/B3: 4.99448
Sterimol/B4: 6.21095	Sterimol/L: 15.3507

Surface and Volume Properties
Accessible surface: 569.992	Positive charged surface: 356.41	Negative charged surface: 213.582	Volume: 311.625
Hydrophobic surface: 412.275	Hydrophilic surface: 157.717

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