MMsINC Database Search


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MMsINC code: MMs02797648

Type: Neutral
Formula: C₁₄H₁₃N₅S

SMILES:

S(Cc1ncccc1)c1nnc(n1C)-c1ccncc1

InChI:

InChI=1/C14H13N5S/c1-19-13(11-5-8-15-9-6-11)17-18-14(19)20-10-12-4-2-3-7-16-12/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9784 kcal/mol

Physical Properties
Molecular Weight: 283.359 g/mol	logS: -3.59073	SlogP: 3.19	Reactive groups: 0

Topological Properties
Globularity: 0.0358503	Sterimol/B1: 2.02315	Sterimol/B2: 3.39278	Sterimol/B3: 3.94746
Sterimol/B4: 5.80194	Sterimol/L: 17.4221

Surface and Volume Properties
Accessible surface: 512.604	Positive charged surface: 348.444	Negative charged surface: 164.16	Volume: 264.875
Hydrophobic surface: 411.303	Hydrophilic surface: 101.301

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.