MMsINC Database Search


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MMsINC code: MMs00835320

Type: Neutral
Formula: C₁₀H₁₃ClN₄O₂

SMILES:

Clc1nc2N(C)C(=O)N(C)C(=O)c2n1CCC

InChI:

InChI=1/C10H13ClN4O2/c1-4-5-15-6-7(12-9(15)11)13(2)10(17)14(3)8(6)16/h4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-17.9723 kcal/mol

Physical Properties
Molecular Weight: 256.693 g/mol	logS: -2.55334	SlogP: 1.8547	Reactive groups: 0

Topological Properties
Globularity: 0.0555645	Sterimol/B1: 2.47281	Sterimol/B2: 3.16635	Sterimol/B3: 4.15684
Sterimol/B4: 6.18545	Sterimol/L: 12.4001

Surface and Volume Properties
Accessible surface: 444.051	Positive charged surface: 297.891	Negative charged surface: 146.16	Volume: 221.75
Hydrophobic surface: 323.809	Hydrophilic surface: 120.242

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.