MMsINC Database Search


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MMsINC code: MMs02049780

Type: Neutral
Formula: C₁₇H₂₀N₆O

SMILES:

O1CCN(CC1)c1nc(nc2n(ncc12)C)NCc1ccccc1

InChI:

InChI=1/C17H20N6O/c1-22-15-14(12-19-22)16(23-7-9-24-10-8-23)21-17(20-15)18-11-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4833 kcal/mol

Physical Properties
Molecular Weight: 324.388 g/mol	logS: -3.92522	SlogP: 2.4376	Reactive groups: 0

Topological Properties
Globularity: 0.0610982	Sterimol/B1: 2.29577	Sterimol/B2: 3.51253	Sterimol/B3: 3.78173
Sterimol/B4: 10.4728	Sterimol/L: 16.0724

Surface and Volume Properties
Accessible surface: 596.771	Positive charged surface: 460.143	Negative charged surface: 132.169	Volume: 311.875
Hydrophobic surface: 505.036	Hydrophilic surface: 91.735

Pharmacophoric Properties
Hydrogen bond donors: 1	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.