MMsINC Database Search


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MMsINC code: MMs00437714

Type: Neutral
Formula: C₁₁H₁₄ClN₅

SMILES:

Clc1cc(ccc1)CNc1nnnn1CCC

InChI:

InChI=1/C11H14ClN5/c1-2-6-17-11(14-15-16-17)13-8-9-4-3-5-10(12)7-9/h3-5,7H,2,6,8H2,1H3,(H,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0741 kcal/mol

Physical Properties
Molecular Weight: 251.721 g/mol	logS: -2.65884	SlogP: 2.8814	Reactive groups: 0

Topological Properties
Globularity: 0.117742	Sterimol/B1: 2.17547	Sterimol/B2: 3.53422	Sterimol/B3: 4.41871
Sterimol/B4: 7.45993	Sterimol/L: 12.5899

Surface and Volume Properties
Accessible surface: 485.869	Positive charged surface: 246.736	Negative charged surface: 205.535	Volume: 234.5
Hydrophobic surface: 397.875	Hydrophilic surface: 87.994

Pharmacophoric Properties
Hydrogen bond donors: 1	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.