MMsINC Database Search


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MMsINC code: MMs01044063

Type: Neutral
Formula: C₁₄H₁₄ClN₅

SMILES:

Clc1ccccc1NC=1n2nc(nc2N=C(C=1)C)CC

InChI:

InChI=1/C14H14ClN5/c1-3-12-18-14-16-9(2)8-13(20(14)19-12)17-11-7-5-4-6-10(11)15/h4-8,17H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2004 kcal/mol

Physical Properties
Molecular Weight: 287.754 g/mol	logS: -4.23745	SlogP: 3.51037	Reactive groups: 0

Topological Properties
Globularity: 0.150268	Sterimol/B1: 2.29711	Sterimol/B2: 3.44442	Sterimol/B3: 4.6717
Sterimol/B4: 9.58549	Sterimol/L: 12.595

Surface and Volume Properties
Accessible surface: 510.642	Positive charged surface: 294.714	Negative charged surface: 215.928	Volume: 266.125
Hydrophobic surface: 413.242	Hydrophilic surface: 97.4

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.