MMsINC Database Search


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MMsINC code: MMs00833800

Type: Neutral
Formula: C₉H₁₃N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC)N)C

InChI:

InChI=1/C9H13N5O2/c1-4-14-5-6(11-8(14)10)12(2)9(16)13(3)7(5)15/h4H2,1-3H3,(H2,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-25.7601 kcal/mol

Physical Properties
Molecular Weight: 223.236 g/mol	logS: -1.33816	SlogP: 0.3934	Reactive groups: 0

Topological Properties
Globularity: 0.0622426	Sterimol/B1: 2.04476	Sterimol/B2: 3.04377	Sterimol/B3: 3.41097
Sterimol/B4: 6.1838	Sterimol/L: 10.8065

Surface and Volume Properties
Accessible surface: 409.83	Positive charged surface: 322.835	Negative charged surface: 86.9957	Volume: 201.5
Hydrophobic surface: 232.084	Hydrophilic surface: 177.746

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.