MMsINC Database Search


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MMsINC code: MMs00841252

Type: Neutral
Formula: C₉H₁₃N₅O

SMILES:

OCC(Nc1ncnc2[nH]cnc12)CC

InChI:

InChI=1/C9H13N5O/c1-2-6(3-15)14-9-7-8(11-4-10-7)12-5-13-9/h4-6,15H,2-3H2,1H3,(H2,10,11,12,13,14)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4145 kcal/mol

Physical Properties
Molecular Weight: 207.237 g/mol	logS: -1.9061	SlogP: 0.5357	Reactive groups: 0

Topological Properties
Globularity: 0.184954	Sterimol/B1: 2.23122	Sterimol/B2: 2.48463	Sterimol/B3: 5.16468
Sterimol/B4: 5.99248	Sterimol/L: 11.7146

Surface and Volume Properties
Accessible surface: 417.576	Positive charged surface: 344.151	Negative charged surface: 73.4251	Volume: 196.25
Hydrophobic surface: 233.534	Hydrophilic surface: 184.042

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.