MMsINC Database Search


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MMsINC code: MMs00103309

Type: Neutral
Formula: C₁₂H₁₇N₅O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC(C)=C)N(C)C)C

InChI:

InChI=1/C12H17N5O2/c1-7(2)6-17-8-9(13-11(17)15(3)4)16(5)12(19)14-10(8)18/h1,6H2,2-5H3,(H,14,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7921 kcal/mol

Physical Properties
Molecular Weight: 263.301 g/mol	logS: -1.83665	SlogP: 1.0912	Reactive groups: 0

Topological Properties
Globularity: 0.163025	Sterimol/B1: 2.28433	Sterimol/B2: 2.55975	Sterimol/B3: 4.42873
Sterimol/B4: 8.01806	Sterimol/L: 11.9367

Surface and Volume Properties
Accessible surface: 471.643	Positive charged surface: 367.321	Negative charged surface: 104.322	Volume: 251.375
Hydrophobic surface: 313.58	Hydrophilic surface: 158.063

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.