MMsINC Database Search


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MMsINC code: MMs00010131

Type: Neutral
Formula: C₁₅H₁₈N₆O

SMILES:

OCCNc1nc(NCc2ccccc2)c2ncn(c2n1)C

InChI:

InChI=1/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8727 kcal/mol

Physical Properties
Molecular Weight: 298.35 g/mol	logS: -3.43723	SlogP: 2.0052	Reactive groups: 0

Topological Properties
Globularity: 0.0630125	Sterimol/B1: 2.82758	Sterimol/B2: 3.62871	Sterimol/B3: 3.64436
Sterimol/B4: 10.1641	Sterimol/L: 14.8169

Surface and Volume Properties
Accessible surface: 575.69	Positive charged surface: 443.611	Negative charged surface: 132.079	Volume: 287.25
Hydrophobic surface: 427.937	Hydrophilic surface: 147.753

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.