MMsINC Database Search


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MMsINC code: MMs02861977

Type: Neutral
Formula: C₁₀H₁₁ClN₄O₄

SMILES:

ClCCN1CCN(\N=C\c2oc([N+](=O)[O-])cc2)C1=O

InChI:

InChI=1/C10H11ClN4O4/c11-3-4-13-5-6-14(10(13)16)12-7-8-1-2-9(19-8)15(17)18/h1-2,7H,3-6H2/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5239 kcal/mol

Physical Properties
Molecular Weight: 286.675 g/mol	logS: -3.16667	SlogP: 1.4981	Reactive groups: 1

Topological Properties
Globularity: 0.0250143	Sterimol/B1: 2.56169	Sterimol/B2: 2.67732	Sterimol/B3: 2.84331
Sterimol/B4: 6.32298	Sterimol/L: 17.0849

Surface and Volume Properties
Accessible surface: 507.255	Positive charged surface: 260.159	Negative charged surface: 247.095	Volume: 236.25
Hydrophobic surface: 252.437	Hydrophilic surface: 254.818

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.