MMsINC Database Search


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MMsINC code: MMs00109439

Type: Neutral
Formula: C₁₀H₁₃N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC=C)N)C

InChI:

InChI=1/C10H13N5O2/c1-4-5-15-6-7(12-9(15)11)13(2)10(17)14(3)8(6)16/h4H,1,5H2,2-3H3,(H2,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-16.8038 kcal/mol

Physical Properties
Molecular Weight: 235.247 g/mol	logS: -1.50718	SlogP: 0.5595	Reactive groups: 0

Topological Properties
Globularity: 0.065027	Sterimol/B1: 2.29817	Sterimol/B2: 2.88912	Sterimol/B3: 3.14483
Sterimol/B4: 7.14327	Sterimol/L: 12.0727

Surface and Volume Properties
Accessible surface: 433.363	Positive charged surface: 321.606	Negative charged surface: 111.757	Volume: 214.25
Hydrophobic surface: 223.6	Hydrophilic surface: 209.763

Pharmacophoric Properties
Hydrogen bond donors: 1	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.