MMsINC Database Search


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MMsINC code: MMs03454378

Type: Neutral
Formula: C₁₀H₁₃N₅O

SMILES:

OCC1CC1Cn1c2ncnc(N)c2nc1

InChI:

InChI=1/C10H13N5O/c11-9-8-10(13-4-12-9)15(5-14-8)2-6-1-7(6)3-16/h4-7,16H,1-3H2,(H2,11,12,13)/t6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3036 kcal/mol

Physical Properties
Molecular Weight: 219.248 g/mol	logS: -1.69882	SlogP: 0.3033	Reactive groups: 0

Topological Properties
Globularity: 0.0654857	Sterimol/B1: 2.53921	Sterimol/B2: 2.84048	Sterimol/B3: 3.5634
Sterimol/B4: 6.69402	Sterimol/L: 14.0436

Surface and Volume Properties
Accessible surface: 439.426	Positive charged surface: 347.182	Negative charged surface: 92.2442	Volume: 207.25
Hydrophobic surface: 202.15	Hydrophilic surface: 237.276

Pharmacophoric Properties
Hydrogen bond donors: 2	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.