MMsINC Database Search


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MMsINC code: MMs00115607

Type: Neutral
Formula: C₁₁H₁₄N₄O₂

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC1CC1)C

InChI:

InChI=1/C11H14N4O2/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-3-4-7/h6-7H,3-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.32156 kcal/mol

Physical Properties
Molecular Weight: 234.259 g/mol	logS: -1.31704	SlogP: 1.2013	Reactive groups: 0

Topological Properties
Globularity: 0.0665888	Sterimol/B1: 2.44229	Sterimol/B2: 2.90401	Sterimol/B3: 3.35171
Sterimol/B4: 6.86347	Sterimol/L: 12.1877

Surface and Volume Properties
Accessible surface: 440.729	Positive charged surface: 346.035	Negative charged surface: 94.6938	Volume: 221.25
Hydrophobic surface: 313.663	Hydrophilic surface: 127.066

Pharmacophoric Properties
Hydrogen bond donors: 0	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.