MMsINC Database Search


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MMsINC code: MMs00271224

Type: Neutral
Formula: C₉H₁₃N₅O₂

SMILES:

O=C1NC(=O)N(c2nc([nH]c12)CN(C)C)C

InChI:

InChI=1/C9H13N5O2/c1-13(2)4-5-10-6-7(11-5)14(3)9(16)12-8(6)15/h4H2,1-3H3,(H,10,11)(H,12,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-13.4076 kcal/mol

Physical Properties
Molecular Weight: 223.236 g/mol	logS: -0.60358	SlogP: 0.0373	Reactive groups: 0

Topological Properties
Globularity: 0.0583365	Sterimol/B1: 2.00512	Sterimol/B2: 2.76506	Sterimol/B3: 3.53147
Sterimol/B4: 7.10691	Sterimol/L: 12.8373

Surface and Volume Properties
Accessible surface: 424.956	Positive charged surface: 342.19	Negative charged surface: 82.7652	Volume: 201.75
Hydrophobic surface: 248.45	Hydrophilic surface: 176.506

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00271225
ASINEX-ZINC02433745