MMsINC Database Search


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MMsINC code: MMs03404620

Type: Neutral
Formula: C₁₀H₁₄N₅O₂+

SMILES:

O=C1NC(=O)N(c2[nH]c([n+](c12)C\C=C\C)N)C

InChI:

InChI=1/C10H13N5O2/c1-3-4-5-15-6-7(12-9(15)11)14(2)10(17)13-8(6)16/h3-4H,5H2,1-2H3,(H3,11,12,13,16,17)/p+1/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-31.9033 kcal/mol

Physical Properties
Molecular Weight: 236.255 g/mol	logS: -1.91918	SlogP: 0.0265	Reactive groups: 0

Topological Properties
Globularity: 0.0960637	Sterimol/B1: 2.41576	Sterimol/B2: 3.91174	Sterimol/B3: 4.58239
Sterimol/B4: 5.37275	Sterimol/L: 13.5013

Surface and Volume Properties
Accessible surface: 439.748	Positive charged surface: 328.114	Negative charged surface: 111.635	Volume: 215.5
Hydrophobic surface: 203.847	Hydrophilic surface: 235.901

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
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.