MMsINC Database Search


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MMsINC code: MMs02332653

Type: Ionized
Formula: C₁₄H₁₃N₆O₂S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CNc1cc(nc2nccnc12)N

InChI:

InChI=1/C14H13N6O2S/c15-12-7-11(13-14(20-12)18-6-5-17-13)19-8-9-1-3-10(4-2-9)23(16,21)22/h1-7H,8H2,(H4-,15,16,18,19,20,21,22)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3275 kcal/mol

Physical Properties
Molecular Weight: 329.364 g/mol	logS: -2.98306	SlogP: 1.4571	Reactive groups: 0

Topological Properties
Globularity: 0.0452458	Sterimol/B1: 2.34763	Sterimol/B2: 4.41495	Sterimol/B3: 5.10459
Sterimol/B4: 5.4905	Sterimol/L: 15.8169

Surface and Volume Properties
Accessible surface: 549.652	Positive charged surface: 328.458	Negative charged surface: 221.194	Volume: 283
Hydrophobic surface: 298.211	Hydrophilic surface: 251.441

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 3	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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Parent related molecule:

MMs02332652
NCID-ZINC01703632