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MMsINC code: MMs01554810

Type: Neutral
Formula: C₁₀H₁₃N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)C(C(=O)N)C)C

InChI:

InChI=1/C10H13N5O3/c1-5(7(11)16)15-4-12-8-6(15)9(17)14(3)10(18)13(8)2/h4-5H,1-3H3,(H2,11,16)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-9.0596 kcal/mol

Physical Properties
Molecular Weight: 251.246 g/mol	logS: -1.2941	SlogP: -0.3333	Reactive groups: 0

Topological Properties
Globularity: 0.096297	Sterimol/B1: 2.35209	Sterimol/B2: 4.41152	Sterimol/B3: 4.93968
Sterimol/B4: 5.05843	Sterimol/L: 12.1738

Surface and Volume Properties
Accessible surface: 440.221	Positive charged surface: 325.149	Negative charged surface: 115.072	Volume: 216.25
Hydrophobic surface: 232.982	Hydrophilic surface: 207.239

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01554811
ENAMINE-ZINC04829835