MMsINC Database Search


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MMsINC code: MMs00242209

Type: Neutral
Formula: C₁₅H₁₈N₆O

SMILES:

OC(CNc1nc(nc2n(nnc12)Cc1ccccc1)C)C

InChI:

InChI=1/C15H18N6O/c1-10(22)8-16-14-13-15(18-11(2)17-14)21(20-19-13)9-12-6-4-3-5-7-12/h3-7,10,22H,8-9H2,1-2H3,(H,16,17,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7022 kcal/mol

Physical Properties
Molecular Weight: 298.35 g/mol	logS: -2.71061	SlogP: 1.63712	Reactive groups: 0

Topological Properties
Globularity: 0.0834381	Sterimol/B1: 1.969	Sterimol/B2: 3.58663	Sterimol/B3: 4.49027
Sterimol/B4: 7.46696	Sterimol/L: 16.2664

Surface and Volume Properties
Accessible surface: 562.792	Positive charged surface: 371.842	Negative charged surface: 190.95	Volume: 288.875
Hydrophobic surface: 392.354	Hydrophilic surface: 170.438

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.