MMsINC Database Search


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MMsINC code: MMs02327084

Type: Neutral
Formula: C₁₁H₁₄N₄O₂

SMILES:

O=C1N(CC)C(=O)N(c2nccnc12)CCC

InChI:

InChI=1/C11H14N4O2/c1-3-7-15-9-8(12-5-6-13-9)10(16)14(4-2)11(15)17/h5-6H,3-4,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7825 kcal/mol

Physical Properties
Molecular Weight: 234.259 g/mol	logS: -0.53001	SlogP: 1.2887	Reactive groups: 0

Topological Properties
Globularity: 0.0805281	Sterimol/B1: 2.39901	Sterimol/B2: 2.68963	Sterimol/B3: 3.06839
Sterimol/B4: 8.42114	Sterimol/L: 11.9891

Surface and Volume Properties
Accessible surface: 439.107	Positive charged surface: 331.446	Negative charged surface: 107.66	Volume: 218.5
Hydrophobic surface: 306.283	Hydrophilic surface: 132.824

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.