MMsINC Database Search


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MMsINC code: MMs01736761

Type: Neutral
Formula: C₁₆H₁₉N₅O₂

SMILES:

O=C1NC(=O)N(c2ncn(c12)CCN(C)C)Cc1ccccc1

InChI:

InChI=1/C16H19N5O2/c1-19(2)8-9-20-11-17-14-13(20)15(22)18-16(23)21(14)10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,18,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.57536 kcal/mol

Physical Properties
Molecular Weight: 313.361 g/mol	logS: -2.46011	SlogP: 1.8475	Reactive groups: 0

Topological Properties
Globularity: 0.120068	Sterimol/B1: 3.2781	Sterimol/B2: 4.04306	Sterimol/B3: 5.07265
Sterimol/B4: 5.38486	Sterimol/L: 14.9261

Surface and Volume Properties
Accessible surface: 544.986	Positive charged surface: 407.048	Negative charged surface: 137.939	Volume: 299.125
Hydrophobic surface: 419.862	Hydrophilic surface: 125.124

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

MMs01736762
IBS-ZINC00485621