MMsINC Database Search


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MMsINC code: MMs01268684

Type: Neutral
Formula: C₁₄H₁₃N₃S

SMILES:

s1c2ncnc(NC(C)c3ccccc3)c2cc1

InChI:

InChI=1/C14H13N3S/c1-10(11-5-3-2-4-6-11)17-13-12-7-8-18-14(12)16-9-15-13/h2-10H,1H3,(H,15,16,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1009 kcal/mol

Physical Properties
Molecular Weight: 255.345 g/mol	logS: -4.7555	SlogP: 3.9599	Reactive groups: 0

Topological Properties
Globularity: 0.0913824	Sterimol/B1: 2.22154	Sterimol/B2: 3.1779	Sterimol/B3: 4.81087
Sterimol/B4: 6.52657	Sterimol/L: 14.1796

Surface and Volume Properties
Accessible surface: 479.215	Positive charged surface: 257.08	Negative charged surface: 216.172	Volume: 244.25
Hydrophobic surface: 385.292	Hydrophilic surface: 93.923

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.