MMsINC Database Search


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MMsINC code: MMs02405331

Type: Neutral
Formula: C₁₂H₁₇N₅O

SMILES:

OC1CCCC1n1c2ncnc(N(C)C)c2nc1

InChI:

InChI=1/C12H17N5O/c1-16(2)11-10-12(14-6-13-11)17(7-15-10)8-4-3-5-9(8)18/h6-9,18H,3-5H2,1-2H3/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7143 kcal/mol

Physical Properties
Molecular Weight: 247.302 g/mol	logS: -2.15623	SlogP: 1.0737	Reactive groups: 0

Topological Properties
Globularity: 0.0953677	Sterimol/B1: 3.2358	Sterimol/B2: 3.96931	Sterimol/B3: 4.64421
Sterimol/B4: 4.81662	Sterimol/L: 13.9139

Surface and Volume Properties
Accessible surface: 468.438	Positive charged surface: 396.625	Negative charged surface: 71.8126	Volume: 238.875
Hydrophobic surface: 349.032	Hydrophilic surface: 119.406

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.