MMsINC Database Search


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MMsINC code: MMs02308052

Type: Neutral
Formula: C₉H₁₃N₅O

SMILES:

OCCN(C)c1ncnc2n(cnc12)C

InChI:

InChI=1/C9H13N5O/c1-13(3-4-15)8-7-9(11-5-10-8)14(2)6-12-7/h5-6,15H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6096 kcal/mol

Physical Properties
Molecular Weight: 207.237 g/mol	logS: -1.40208	SlogP: 0.151	Reactive groups: 0

Topological Properties
Globularity: 0.0631881	Sterimol/B1: 3.20617	Sterimol/B2: 3.6209	Sterimol/B3: 3.94059
Sterimol/B4: 5.10273	Sterimol/L: 12.8426

Surface and Volume Properties
Accessible surface: 415.737	Positive charged surface: 373.099	Negative charged surface: 42.6382	Volume: 197
Hydrophobic surface: 289.226	Hydrophilic surface: 126.511

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.