MMsINC Database Search


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MMsINC code: MMs02439340

Type: Neutral
Formula: C₁₀H₁₅N₅O

SMILES:

OC(C(C)C)CNc1ncnc2[nH]cnc12

InChI:

InChI=1/C10H15N5O/c1-6(2)7(16)3-11-9-8-10(13-4-12-8)15-5-14-9/h4-7,16H,3H2,1-2H3,(H2,11,12,13,14,15)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6274 kcal/mol

Physical Properties
Molecular Weight: 221.264 g/mol	logS: -2.10787	SlogP: 0.7817	Reactive groups: 0

Topological Properties
Globularity: 0.0480068	Sterimol/B1: 3.1571	Sterimol/B2: 3.21407	Sterimol/B3: 3.38369
Sterimol/B4: 5.71264	Sterimol/L: 14.2334

Surface and Volume Properties
Accessible surface: 444.559	Positive charged surface: 350.941	Negative charged surface: 93.6176	Volume: 213.25
Hydrophobic surface: 233.938	Hydrophilic surface: 210.621

Pharmacophoric Properties
Hydrogen bond donors: 5	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.