MMsINC Database Search


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MMsINC code: MMs02653270

Type: Neutral
Formula: C₁₅H₁₈N₄O

SMILES:

O=C(NCc1cccnc1)c1cc(N)ccc1N(C)C

InChI:

InChI=1/C15H18N4O/c1-19(2)14-6-5-12(16)8-13(14)15(20)18-10-11-4-3-7-17-9-11/h3-9H,10,16H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.68 kcal/mol

Physical Properties
Molecular Weight: 270.336 g/mol	logS: -1.68906	SlogP: 1.9262	Reactive groups: 0

Topological Properties
Globularity: 0.0795135	Sterimol/B1: 2.36305	Sterimol/B2: 2.6115	Sterimol/B3: 5.00314
Sterimol/B4: 7.68354	Sterimol/L: 14.5486

Surface and Volume Properties
Accessible surface: 529.807	Positive charged surface: 406.773	Negative charged surface: 123.034	Volume: 272.625
Hydrophobic surface: 416.568	Hydrophilic surface: 113.239

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