MMsINC Database Search


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MMsINC code: MMs02256444

Type: Neutral
Formula: C₉H₁₁ClN₄O₂

SMILES:

ClCCN1C(=O)c2n(cnc2N(C)C1=O)C

InChI:

InChI=1/C9H11ClN4O2/c1-12-5-11-7-6(12)8(15)14(4-3-10)9(16)13(7)2/h5H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-15.9856 kcal/mol

Physical Properties
Molecular Weight: 242.666 g/mol	logS: -1.45361	SlogP: 1.0301	Reactive groups: 1

Topological Properties
Globularity: 0.0701415	Sterimol/B1: 2.14195	Sterimol/B2: 2.65255	Sterimol/B3: 2.81578
Sterimol/B4: 7.26105	Sterimol/L: 12.47

Surface and Volume Properties
Accessible surface: 423.882	Positive charged surface: 294.961	Negative charged surface: 128.922	Volume: 206.125
Hydrophobic surface: 267.19	Hydrophilic surface: 156.692

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.