MMsINC Database Search


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MMsINC code: MMs02902171

Type: Neutral
Formula: C₉H₁₀N₄O

SMILES:

O(C)c1c2c(nc(nc2N)N)ccc1

InChI:

InChI=1/C9H10N4O/c1-14-6-4-2-3-5-7(6)8(10)13-9(11)12-5/h2-4H,1H3,(H4,10,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.4464 kcal/mol

Physical Properties
Molecular Weight: 190.206 g/mol	logS: -2.53956	SlogP: 0.8028	Reactive groups: 0

Topological Properties
Globularity: 0.011205	Sterimol/B1: 2.36997	Sterimol/B2: 2.38016	Sterimol/B3: 3.70532
Sterimol/B4: 5.79351	Sterimol/L: 11.5724

Surface and Volume Properties
Accessible surface: 373.01	Positive charged surface: 275.442	Negative charged surface: 92.308	Volume: 174.25
Hydrophobic surface: 196.268	Hydrophilic surface: 176.742

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.