MMsINC Database Search


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MMsINC code: MMs02303586

Type: Neutral
Formula: C₈H₁₁N₅O

SMILES:

OCCN(C)c1nc2[nH]cnc2cn1

InChI:

InChI=1/C8H11N5O/c1-13(2-3-14)8-9-4-6-7(12-8)11-5-10-6/h4-5,14H,2-3H2,1H3,(H,9,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.487 kcal/mol

Physical Properties
Molecular Weight: 193.21 g/mol	logS: -1.79855	SlogP: -0.2186	Reactive groups: 0

Topological Properties
Globularity: 0.0805189	Sterimol/B1: 2.09006	Sterimol/B2: 2.89382	Sterimol/B3: 3.20621
Sterimol/B4: 6.34879	Sterimol/L: 12.3409

Surface and Volume Properties
Accessible surface: 387.7	Positive charged surface: 354.335	Negative charged surface: 33.365	Volume: 179.625
Hydrophobic surface: 268.243	Hydrophilic surface: 119.457

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.